[HTML][HTML] Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
This article summarizes technical advances contained in the fifth major release of the Q-
Chem quantum chemistry program package, covering developments since 2015. A …
Chem quantum chemistry program package, covering developments since 2015. A …
Dynamics of resonant x-ray and Auger scattering
An overview of both experimental and theoretical results in the field of resonant scattering of
tunable soft and hard x-ray radiation is presented, with a main focus on the closely related …
tunable soft and hard x-ray radiation is presented, with a main focus on the closely related …
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
The developments of the open-source OpenMolcas chemistry software environment since
spring 2020 are described, with a focus on novel functionalities accessible in the stable …
spring 2020 are described, with a focus on novel functionalities accessible in the stable …
Main and satellite features in the Ni 2p XPS of NiO
The origin and assignment of the complex main and satellite X-ray photoelectron
spectroscopy (XPS) features of the cations in ionic compounds have been the subject of …
spectroscopy (XPS) features of the cations in ionic compounds have been the subject of …
Modeling of the spectroscopy of core electrons with density functional theory
NA Besley - Wiley Interdisciplinary Reviews: Computational …, 2021 - Wiley Online Library
The availability of X‐ray light sources with increased resolution and intensity has provided a
foundation for increasingly sophisticated experimental studies exploiting the spectroscopy of …
foundation for increasingly sophisticated experimental studies exploiting the spectroscopy of …
2p x-ray absorption spectroscopy of 3d transition metal systems
This review provides an overview of the different methods and computer codes that are used
to interpret 2p x-ray absorption spectra of 3d transition metal ions. We first introduce the …
to interpret 2p x-ray absorption spectra of 3d transition metal ions. We first introduce the …
Origin of the complex main and satellite features in Fe 2p XPS of Fe 2 O 3
Although the origin and assignment of the complex XPS features of the cations in ionic
compounds has been the subject of extensive theoretical work, agreement with …
compounds has been the subject of extensive theoretical work, agreement with …
XABOOM: An x-ray absorption benchmark of organic molecules based on carbon, nitrogen, and oxygen 1s→ π* transitions
The performance of several standard and popular approaches for calculating X-ray
absorption spectra at the carbon, nitrogen, and oxygen K-edges of 40 primarily organic …
absorption spectra at the carbon, nitrogen, and oxygen K-edges of 40 primarily organic …
Reference vertical excitation energies for transition metal compounds
To enrich and enhance the diversity of the quest database of highly accurate excitation
energies [Véril, M.; et al. Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2021, 11, e1517], we …
energies [Véril, M.; et al. Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2021, 11, e1517], we …
Relativistic EOM-CCSD for Core-Excited and Core-Ionized State Energies Based on the Four-Component Dirac–Coulomb (− Gaunt) Hamiltonian
We report an implementation of the core–valence separation approach to the four-
component relativistic Hamiltonian-based equation-of-motion coupled-cluster with singles …
component relativistic Hamiltonian-based equation-of-motion coupled-cluster with singles …